Entropy calculations in Multisite- occupancy adsorption: thermodynamic integration from artificial Hamiltonians

ROMÁ F.; RAMIREZ PASTOR A. J.; RICCARDO J. L.

Brisbane

Conferencia; Proceedings of the second Pacific Basin Conference on Adsorption Science and Technology; 2000

University of Queensland

The general basis for accurate entropy calculations of generalized of generalized lattice gases is presented. The me- thod relies upon the definition of an artificial Hamiltonian and thermodynamic integration. Entropy of interacting dimers and trimers in one and two- dimensional regular lattices are shown. Novel features of the coverage and temperatura dependence of entropy in these systems are discussed.